Solving Crystal Structures Under High Pressure by Powder X-Ray Diffraction Experiments

Abstract

Advances in crystal structure analysis techniques by powder diffraction experiments and Rietveld analysis over the past 30 years have made a great contribution to high pressure physics and earth science. By incorporating density functional theory (DFT) calculation, it has become possible to analyze the atomic coordinates of hydrogen and complicated crystal structures. In addition, it compensated the uncertainty of the analysis result due to various constraints of high pressure experiment, and improved the reliability of the structural analysis result. In this article, the latest techniques on a crystal structure analysis for high pressure powder diffraction are briefly reviewed.